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Influence of Mn and Co doping on optical and magnetic properties in 3C–SiC
Journal of Physics and Chemistry of Solids ( IF 4 ) Pub Date : 2021-02-20 , DOI: 10.1016/j.jpcs.2021.110002
Long Lin , Linwei Yao , Shaofei Li , Zhengguang Shi , Kun Xie , Jingtao Huang , Hualong Tao , Zhi Zhang

Diluted magnetic semiconductors with magneto-optical properties have very attractive properties in many applications (optical magnetic modulation). However, the major challenge limiting its further development is the ability to have excellent optical properties at room temperature. Through the first principle calculation of GGA + U method based on DFT calculation, we systematically calculated the electronic structure, magnetic properties and optical properties of Mn, Co and (Mn, Co) doped 3C–SiC. By (Mn, Co) co-doped 3C–SiC, we found that the system not only can obtain high total magnetic moment, but also has ferromagnetism, and the maximum Curie temperature reaches 886 K. The reason of ferromagnetism is because these ferromagnetic states are caused by p-d hybridization between adjacent C atoms and Mn and Co atoms. In addition, we found that the vacancy defect has an effect on the ferromagnetism, which is larger when the vacancy distance dopant is 4.007 Å. At its theoretical temperature we found that the three doping systems showed a significant red shift relative to the intrinsic system. The Si31MnC32 system has the strongest absorption capacity for infrared light and ultraviolet light, while the Si30MoCoC32 system has the strongest absorption capacity for visible light. The results provide a good candidate for magnetic origin and optics.



中文翻译:

Mn和Co掺杂对3C-SiC光学和磁性能的影响

具有磁光特性的稀磁半导体在许多应用中具有非常吸引人的特性(光磁调制)。然而,限制其进一步发展的主要挑战是在室温下具有优异光学性能的能力。通过基于DFT计算的GGA + U方法的第一原理计算,我们系统地计算了Mn,Co和(Mn,Co)掺杂的3C-SiC的电子结构,磁性能和光学性能。通过(Mn,Co)共掺杂的3C-SiC,我们发现该系统不仅可以获得高的总磁矩,而且具有铁磁性,并且最高居里温度达到886K。由p - d引起相邻的C原子与Mn和Co原子之间的杂化。此外,我们发现空位缺陷对铁磁性有影响,当空位距离掺杂剂为4,007Å时,该影响更大。在理论温度下,我们发现这三种掺杂体系相对于本征体系具有明显的红移,其中Si 31 MnC 32体系对红外和紫外光的吸收能力最强,而Si 30 MoCoC 32体系具有最强的红外吸收能力。可见光的吸收能力。结果为磁源和光学提供了一个很好的候选者。

更新日期:2021-02-26
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